Information card for entry 2011036

Structure parameters

• Chemical name: Methyldiphenylsulfonium trifluoromethansulfonate
• Formula: C14 H13 F3 O3 S2
• Calculated formula: C14 H13 F3 O3 S2
• SMILES: c1(ccccc1)[S+](c1ccccc1)C.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Dimethylphenylsulfonium trifluoromethanesulfonate and methyldiphenylsulfonium trifluoromethanesulfonate
• Authors of publication: Schulze-Matthäi, Kerstin; Bendig, Jürgen; Neubauer, Petra; Ziemer, Burkhard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: e257 - e258
• a: 12.5122 ± 0.0013 Å
• b: 9.0284 ± 0.0006 Å
• c: 15.3932 ± 0.0014 Å
• α: 90°
• β: 113.552 ± 0.008°
• γ: 90°
• Cell volume: 1594 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes